Bukowski Robert, Szalewicz Krzysztof, Groenenboom Gerrit, van der Avoird Ad
Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.
J Chem Phys. 2006 Jul 28;125(4):44301. doi: 10.1063/1.2220040.
A new six-dimensional interaction potential for the water dimer has been obtained by fitting interaction energies computed at 2510 geometries using a variant of symmetry-adapted perturbation theory (SAPT) based on density functional theory (DFT) description of monomers, referred to as SAPT(DFT). The stationary points, second virial coefficient, vibration-rotation-tunneling spectrum, and structure of liquid water computed with the new potential are in very good agreement with experiment and advanced ab initio calculations, confirming the high level of accuracy provided by SAPT(DFT).
通过拟合使用基于单体密度泛函理论（DFT）描述的对称适配微扰理论（SAPT）变体（称为SAPT(DFT)）在2510个几何构型下计算得到的相互作用能，获得了一种新的水二聚体六维相互作用势。用新势计算得到的驻点、第二维里系数、振动-转动-隧穿光谱以及液态水的结构与实验和先进的从头算计算结果非常吻合，证实了SAPT(DFT)所提供的高精度水平。
